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PrHo4Cd

Alexandria ALEX

Alex-ID: agm005774469 · 空间群: P4/mmm (#123)

基础信息

化学式
PrHo4Cd
Alex-ID
agm005774469
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
181.63
ų
晶胞参数 a
3.5898
Å
晶胞参数 b
3.5898
Å
晶胞参数 c
14.0947
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrHo4Cd
Pr
1.00 · 16.7%
Ho
4.00 · 66.7%
Cd
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0274
eV/atom
形成能
-0.0820
eV/atom
校正后总能量
-24.5133
eV
原始总能量
-24.5133
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.6558
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC4_506_spg123

分解产物

Ho2Cd Pr2Ho7 Pr

计算时间

2023-07-27 19:50:38.624871

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774469).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005774469
data_agm005774469
_cell_length_a     3.58977
_cell_length_b     3.58977
_cell_length_c     14.09471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.63039
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.18098 1.00000
  Ho2 Ho 0.00000 0.00000 0.64466 1.00000
  Ho3 Ho 0.00000 0.00000 0.35534 1.00000
  Ho4 Ho 0.50000 0.50000 0.81902 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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